4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide

C21H35N3O2S — CID 51360660

IUPAC4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(CCc3ccccc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C21H35N3O2S/c1-2-3-4-8-12-22-14-16-23(17-15-22)21-18-24(27(25,26)19-21)13-11-20-9-6-5-7-10-20/h5-7,9-10,21H,2-4,8,11-19H2,1H3
InChIKeyLHTJATDAZULNRX-UHFFFAOYSA-N
MW393.60 g/mol
LogP2.44
Rot. Bonds9

About 4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide

4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 51360660) has the molecular formula C21H35N3O2S and a molecular weight of 393.60 g/mol. Its IUPAC name is 4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide
PubChem CID51360660
Molecular FormulaC21H35N3O2S
Molecular Weight393.60 g/mol
Exact Mass393.24
IUPAC Name4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(CCc3ccccc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C21H35N3O2S/c1-2-3-4-8-12-22-14-16-23(17-15-22)21-18-24(27(25,26)19-21)13-11-20-9-6-5-7-10-20/h5-7,9-10,21H,2-4,8,11-19H2,1H3
InChIKeyLHTJATDAZULNRX-UHFFFAOYSA-N
XLogP2.44
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide (CID 51360660) is 4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide is CCCCCCN1CCN(C2CN(CCc3ccccc3)S(=O)(=O)C2)CC1.
What is the InChIKey of 4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is LHTJATDAZULNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S/c1-2-3-4-8-12-22-14-16-23(17-15-22)21-18-24(27(25,26)19-21)13-11-20-9-6-5-7-10-20/h5-7,9-10,21H,2-4,8,11-19H2,1H3.
What are the key properties of 4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide?
4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 393.60 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexylpiperazin-1-yl)-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51360660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).